MMsINC Database Search


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MMsINC code: MMs01309876

Type: Neutral
Formula: C₂₅H₃₃NO₄

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C25H33NO4/c1-8-29-21-12-10-9-11-20(21)26-22(27)16-30-23(28)17-13-18(24(2,3)4)15-19(14-17)25(5,6)7/h9-15H,8,16H2,1-7H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.104 kcal/mol

Physical Properties
Molecular Weight: 411.542 g/mol	logS: -8.17979	SlogP: 5.4758	Reactive groups: 0

Topological Properties
Globularity: 0.0350115	Sterimol/B1: 2.73558	Sterimol/B2: 3.00753	Sterimol/B3: 4.75778
Sterimol/B4: 8.62877	Sterimol/L: 19.609

Surface and Volume Properties
Accessible surface: 765.401	Positive charged surface: 511.213	Negative charged surface: 254.187	Volume: 425.25
Hydrophobic surface: 554.99	Hydrophilic surface: 210.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.